Details of the Drug

General Information of Drug (ID: DM56KDV)

• Drug Name: H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NMe-Bzl
• Synonyms: H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NMe-Bzl; CHEMBL272665; BDBM21011; C-terminal modified bifunctional peptide, 4

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 956.1
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 22
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C53H65N9O8
  IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N(C)CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=C(C=C6)O)N
  InChI: InChI=1S/C53H65N9O8/c1-33(2)26-43(50(67)60-45(29-38-30-55-42-19-12-11-18-40(38)42)52(69)61(4)32-37-16-9-6-10-17-37)59-51(68)46-20-13-25-62(46)53(70)44(28-35-14-7-5-8-15-35)58-47(64)31-56-48(65)34(3)57-49(66)41(54)27-36-21-23-39(63)24-22-36/h5-12,14-19,21-24,30,33-34,41,43-46,55,63H,13,20,25-29,31-32,54H2,1-4H3,(H,56,65)(H,57,66)(H,58,64)(H,59,68)(H,60,67)/t34-,41+,43+,44+,45+,46+/m1/s1
  InChIKey: GYOWORZEZSLHIN-NATPVWCTSA-N
• Cross-matching ID:
  PubChem CID: 24768354
  TTD ID: D0P0RB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.24E-01	0.02	0.11
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

References

• [1] A structure-activity relationship study and combinatorial synthetic approach of C-terminal modified bifunctional peptides that are delta/mu opioid ... J Med Chem. 2008 Mar 13;51(5):1369-76.